MassBank Record: LU068102

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2,2`-Dibenzoylaminodiphenyl disulfide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU068102
RECORD_TITLE: 2,2`-Dibenzoylaminodiphenyl disulfide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 681
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8027
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8025

CH$NAME: 2,2'-Dibenzoylaminodiphenyl disulfide
CH$NAME: N-[2-[(2-benzamidophenyl)disulfanyl]phenyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C26H20N2O2S2
CH$EXACT_MASS: 456.0966
CH$SMILES: O=C(NC1=CC=CC=C1SSC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)
CH$LINK: CAS 135-57-9
CH$LINK: PUBCHEM CID:67271
CH$LINK: INCHIKEY ZHMIOPLMFZVSHY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60603

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.317 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 457.1039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19788928
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0pb9-1150900000-dffcc3a42e2df1358d91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.36
  56.0495 C3H6N+ 1 56.0495 -0.38
  67.0542 C5H7+ 1 67.0542 -0.02
  68.0494 C4H6N+ 1 68.0495 -0.92
  69.0698 C5H9+ 1 69.0699 -1.32
  70.0651 C4H8N+ 1 70.0651 -0.86
  79.0541 C6H7+ 1 79.0542 -1.27
  81.0698 C6H9+ 1 81.0699 -0.45
  82.0651 C5H8N+ 1 82.0651 -0.64
  83.0854 C6H11+ 1 83.0855 -1.54
  84.0807 C5H10N+ 1 84.0808 -0.54
  91.0542 C7H7+ 1 91.0542 -0.57
  95.0855 C7H11+ 1 95.0855 -0.47
  96.0807 C6H10N+ 1 96.0808 -0.64
  105.0698 C8H9+ 2 105.0699 -0.37
  108.0807 C7H10N+ 1 108.0808 -0.3
  109.0885 C7H11N+ 1 109.0886 -1.03
  115.0542 C9H7+ 2 115.0542 -0.48
  117.0698 C9H9+ 2 117.0699 -0.86
  129.0698 C10H9+ 2 129.0699 -0.98
  131.0855 C10H11+ 2 131.0855 -0.34
  132.0806 C9H10N+ 1 132.0808 -1.44
  141.0698 C11H9+ 2 141.0699 -0.45
  143.0856 C11H11+ 2 143.0855 0.44
  145.1012 C11H13+ 2 145.1012 0.05
  146.0963 C10H12N+ 1 146.0964 -0.64
  155.0855 C12H11+ 2 155.0855 -0.46
  157.1011 C12H13+ 2 157.1012 -0.31
  158.0964 C11H12N+ 1 158.0964 -0.08
  169.1012 C13H13+ 2 169.1012 0.1
  172.1121 C12H14N+ 1 172.1121 0.16
  173.1322 C13H17+ 2 173.1325 -1.51
  183.1167 C14H15+ 2 183.1168 -0.7
  198.128 C14H16N+ 1 198.1277 1.22
  200.1433 C14H18N+ 1 200.1434 -0.42
  240.9425 C12HO2S2+ 1 240.9412 5.28
  457.1056 C26H21N2O2S2+ 1 457.1039 3.69
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0542 19082.3 1
  56.0495 410040.5 36
  67.0542 17830.3 1
  68.0494 32427 2
  69.0698 12134.3 1
  70.0651 111228 9
  79.0541 16270.8 1
  81.0698 32118.4 2
  82.0651 133863.3 11
  83.0854 15461.6 1
  84.0807 17845.7 1
  91.0542 393074.6 34
  95.0855 43610.2 3
  96.0807 61683.4 5
  105.0698 84316.3 7
  108.0807 34851.5 3
  109.0885 47309.3 4
  115.0542 14144.1 1
  117.0698 102698.8 9
  129.0698 116172.3 10
  131.0855 124874.7 11
  132.0806 35134.9 3
  141.0698 71456.3 6
  143.0856 25643.3 2
  145.1012 55544.6 4
  146.0963 27406.8 2
  155.0855 55620.5 4
  157.1011 365817.6 32
  158.0964 103538.3 9
  169.1012 33879.1 2
  172.1121 20054.8 1
  173.1322 27035 2
  183.1167 87686 7
  198.128 14740.6 1
  200.1433 6715507 591
  240.9425 48447.7 4
  457.1056 11336955 999
//